(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione

C45H60N4O6 — CID 163047488

IUPAC(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
SMILESCCN[C@@H]1C[C@H]2C=CC[C@@H]3CCCC[C@H](C)Cc4cccc5c4C(=O)[C@]4(O[C@@]4(C/C(CO)=C(\C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC[C@H]1C[C@H]32
InChIInChI=1S/C45H60N4O6/c1-5-47-38-23-32-13-8-12-31-11-7-6-10-28(2)20-33-14-9-15-36-40(33)42(52)45(43(53)54-26-34(38)22-37(31)32)44(55-45,41(36)51)24-35(25-50)29(3)16-17-30-18-19-48-39(21-30)49-27-46-4/h8-9,13-15,18-19,21,28,31-32,34,37-38,46-47,50H,5-7,10-12,16-17,20,22-27H2,1-4H3,(H,48,49)/b35-29-/t28-,31-,32+,34+,37+,38+,44-,45-/m0/s1
InChIKeyBOVRNJISXPYDRJ-RKUOPUSCSA-N
MW753.00 g/mol
LogP6.38
Rot. Bonds11

About (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione

(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione (PubChem CID 163047488) has the molecular formula C45H60N4O6 and a molecular weight of 753.00 g/mol. Its IUPAC name is (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione.

Molecular Properties

Compound Name(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
PubChem CID163047488
Molecular FormulaC45H60N4O6
Molecular Weight753.00 g/mol
Exact Mass752.45
IUPAC Name(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
SMILESCCN[C@@H]1C[C@H]2C=CC[C@@H]3CCCC[C@H](C)Cc4cccc5c4C(=O)[C@]4(O[C@@]4(C/C(CO)=C(\C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC[C@H]1C[C@H]32
InChIInChI=1S/C45H60N4O6/c1-5-47-38-23-32-13-8-12-31-11-7-6-10-28(2)20-33-14-9-15-36-40(33)42(52)45(43(53)54-26-34(38)22-37(31)32)44(55-45,41(36)51)24-35(25-50)29(3)16-17-30-18-19-48-39(21-30)49-27-46-4/h8-9,13-15,18-19,21,28,31-32,34,37-38,46-47,50H,5-7,10-12,16-17,20,22-27H2,1-4H3,(H,48,49)/b35-29-/t28-,31-,32+,34+,37+,38+,44-,45-/m0/s1
InChIKeyBOVRNJISXPYDRJ-RKUOPUSCSA-N
XLogP6.38
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione with MolForge

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Related Compounds

(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
CID 163010551
17-[(6-amino-3-pyridinyl)methyl]-30-(ethylamino)-25-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-4-(3-hydroxypropyl)-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
CID 162797329
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162797097
methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162809271
[1-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162943084
2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791927
[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793711
[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163117682
methyl (1aS,7aR)-7a-[(E)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793976
(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
CID 163123956
(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione
CID 163179137
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[4-[1-(2-amino-4-pyridinyl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162792037

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione?
The IUPAC name of (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione (CID 163047488) is (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione.
What is the SMILES notation for (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione?
The canonical SMILES for (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione is CCN[C@@H]1C[C@H]2C=CC[C@@H]3CCCC[C@H](C)Cc4cccc5c4C(=O)[C@]4(O[C@@]4(C/C(CO)=C(\C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC[C@H]1C[C@H]32.
What is the InChIKey of (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione?
The InChIKey is BOVRNJISXPYDRJ-RKUOPUSCSA-N. The full InChI is InChI=1S/C45H60N4O6/c1-5-47-38-23-32-13-8-12-31-11-7-6-10-28(2)20-33-14-9-15-36-40(33)42(52)45(43(53)54-26-34(38)22-37(31)32)44(55-45,41(36)51)24-35(25-50)29(3)16-17-30-18-19-48-39(21-30)49-27-46-4/h8-9,13-15,18-19,21,28,31-32,34,37-38,46-47,50H,5-7,10-12,16-17,20,22-27H2,1-4H3,(H,48,49)/b35-29-/t28-,31-,32+,34+,37+,38+,44-,45-/m0/s1.
What are the key properties of (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione?
(1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione has a molecular weight of 753.00 g/mol, XLogP of 6.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,8S,12S,17S,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione is sourced from PubChem (CID 163047488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).